OpenStructure
 All Data Structures Namespaces Files Functions Variables Typedefs Enumerations Enumerator Properties Friends Macros Groups Pages
dcd_io.hh
Go to the documentation of this file.
1 //------------------------------------------------------------------------------
2 // This file is part of the OpenStructure project <www.openstructure.org>
3 //
4 // Copyright (C) 2008-2020 by the OpenStructure authors
5 //
6 // This library is free software; you can redistribute it and/or modify it under
7 // the terms of the GNU Lesser General Public License as published by the Free
8 // Software Foundation; either version 3.0 of the License, or (at your option)
9 // any later version.
10 // This library is distributed in the hope that it will be useful, but WITHOUT
11 // ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
12 // FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more
13 // details.
14 //
15 // You should have received a copy of the GNU Lesser General Public License
16 // along with this library; if not, write to the Free Software Foundation, Inc.,
17 // 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA
18 //------------------------------------------------------------------------------
19 #ifndef OST_IO_ENTITY_DCD_IO_HH
20 #define OST_IO_ENTITY_DCD_IO_HH
21 
22 /*
23  CHARMM trajectory IO
24  Authors: Ansgar Philippsen, Marco Biasini
25  */
26 
27 #include <ost/io/module_config.hh>
28 #include <ost/mol/coord_group.hh>
29 #include <ost/io/mol/io_profile.hh>
30 namespace ost { namespace io {
31 
32 
33 
38 mol::CoordGroupHandle DLLEXPORT_OST_IO LoadCHARMMTraj(const mol::EntityHandle& ent,
39  const String& trj_filename,
40  unsigned int stride=1,
41  bool lazy_load=false,
42  bool detect_swap=true,
43  bool byte_swap=false);
44 
45 
50 void DLLEXPORT_OST_IO SaveCHARMMTraj(const mol::CoordGroupHandle& coord_group,
51  const String& pdb_filename,
52  const String& dcd_filename,
53  unsigned int stride=1,
54  const IOProfile& profile=IOProfile());
55 
56 
57 }} // ns
58 
59 #endif
std::string String
Definition: base.hh:54
void DLLEXPORT_OST_IO SaveCHARMMTraj(const mol::CoordGroupHandle &coord_group, const String &pdb_filename, const String &dcd_filename, unsigned int stride=1, const IOProfile &profile=IOProfile())
export coord group as PDB file and DCD trajectory if the pdb filename is an empty string...
mol::CoordGroupHandle DLLEXPORT_OST_IO LoadCHARMMTraj(const mol::EntityHandle &ent, const String &trj_filename, unsigned int stride=1, bool lazy_load=false, bool detect_swap=true, bool byte_swap=false)
import a CHARMM trajectory in dcd format with an existing entity requires the existing entity and the...
#define DLLEXPORT_OST_IO